Final Magnetic Moment0.179 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.003 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density18.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToURe2 |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
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Crossing TypeLine
|
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 79.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 132.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 185.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 137.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 137.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 291.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 137.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 228.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 91.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 211.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 228.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 237.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 137.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 237.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 228.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 228.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 228.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 273.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 26.5 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 250.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 211.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 211.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 237.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 273.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 185.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 212.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 159.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 316.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 166.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 182.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 212.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 137.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 344.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 137.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 228.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 250.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 344.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 318.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 106.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 228.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 228.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 137.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 344.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 344.8 |
BN (mp-984) | <1 1 1> | <1 1 0> | 237.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 182.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 79.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 26.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
U2AlCu3 (mp-7775) | 0.2983 | 0.155 | 3 |
U2Cr3Si (mp-9394) | 0.3147 | 0.136 | 3 |
U2AlCo3 (mp-30176) | 0.5285 | 0.055 | 3 |
U2Fe3Ge (mp-20917) | 0.3425 | 0.000 | 3 |
UAl2 (mp-569744) | 0.2452 | 0.000 | 2 |
SiAg2 (mp-1095654) | 0.5442 | 0.512 | 2 |
LaMg2 (mp-1095697) | 0.4195 | 0.026 | 2 |
URe2 (mp-569480) | 0.5298 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Re_pv |
Final Energy/Atom-12.0628 eV |
Corrected Energy-144.7538 eV
-144.7538 eV = -144.7538 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)